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Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder. [PDF]
Chem SciVillard J, Bircher MP, Rothlisberger U.
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Liquid–Liquid Phase Separation? Ask the Water!
The Journal of Physical Chemistry Letters, 2023Water is more than an inert spectator during liquid-liquid phase separation (LLPS), the reversible compartmentalization of protein solutions into a protein-rich and a dilute phase. We show that LLPS is driven by changes in hydration entropy and enthalpy. Tuning LLPS by adjusting experimental parameters, e.g., addition of co-solutes, is a major goal for
Pezzotti, Simone +4 more
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Autoionization in Liquid Water
Science, 2001The dissociation of a water molecule in liquid water is the fundamental event in acid-base chemistry, determining the pH of water. Because of the short time scales and microscopic length scales involved, the dynamics of this autoionization have not been directly probed by experiment.
Geissler, P L +4 more
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Liquid-liquid transition in ST2 water
The Journal of Chemical Physics, 2012We use the weighted histogram analysis method [S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992)10.1002/jcc.540130812] to calculate the free energy surface of the ST2 model of water as a function of density and bond-orientational order. We perform our calculations at deeply supercooled conditions
Yang, Liu +3 more
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Physical Review E, 1993
An open question in the study of water concerns the shape of the liquid spinodal line in the phase diagram of water, a boundary which represents the limit of mechanical stability of the liquid state. It has been conjectured that the pressure of the liquid spinodal ${\mathit{P}}_{\mathit{s}}$(T) does not decrease monotonically with decreasing ...
, Poole +3 more
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An open question in the study of water concerns the shape of the liquid spinodal line in the phase diagram of water, a boundary which represents the limit of mechanical stability of the liquid state. It has been conjectured that the pressure of the liquid spinodal ${\mathit{P}}_{\mathit{s}}$(T) does not decrease monotonically with decreasing ...
, Poole +3 more
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Spontaneous liquid-liquid phase separation of water
Physical Review E, 2014We report a molecular dynamics simulation demonstrating a fast spontaneous liquid-liquid phase separation of water and a subsequent slow crystallization to ice. It is found that supercooled water separates rapidly into low- and high-density domains so as to reduce the surface energy in the rectangular simulation cell at certain thermodynamic states ...
Takuma, Yagasaki +2 more
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Theoretica Chimica Acta, 1992
A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311G++(2d,2p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in
J. Bertran +3 more
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A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311G++(2d,2p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in
J. Bertran +3 more
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Liquid–liquid criticality in the WAIL water model
The Journal of Chemical Physics, 2022The hypothesis that the anomalous behavior of liquid water is related to the existence of a second critical point in deeply supercooled states has long been the subject of intense debate. Recent, sophisticated experiments designed to observe the transformation between the two subcritical liquids on nano- and microsecond time scales, along with ...
Jack Weis +3 more
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